5-amino-4-chloro-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase ID: 499961
• Molecular Formular: C13H20ClN5O2
• Molecular Mass: 313.7832
• Monoisotopic Mass: 313.13055259
• SMILES: c1(c(c([nH]n1)N)Cl)C(=O)NC[C@H]1CC[C@H](C(=O)NC)CC1
• Canonical SMILES: CNC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)c1n[nH]c(c1Cl)N
• InChI: InChI=1S/C13H20ClN5O2/c1-16-12(20)8-4-2-7(3-5-8)6-17-13(21)10-9(14)11(15)19-18-10/h7-8H,2-6H2,1H3,(H,16,20)(H,17,21)(H3,15,18,19)/t7-,8-
• InChIKey: JERVNKPMOZBITH-ZKCHVHJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-chloro-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-4-chloro-N-{[(1r,4r)-4-(methylcarbamoyl)cyclohexyl]methyl}-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-4-chloro-N-({trans-4-[(methylamino)carbonyl]cyclohexyl}methyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.422366
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.35570663
• LogD (pH = 7.4): 0.3517628
• Log P: 0.35576746
• Molar Refractivity: 80.8108 cm^3
• Polarizability: 30.206837 Å^3
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: -0.76
• LOG S: -2.15
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 4